data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
0
| 0
|
CCSC(=S)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
|
0
| 1
|
CCSc1nc2cc(OCCCCCCCCCCNC(=O)C(C)(C)C)c(Cl)cc2s1
|
0
| 2
|
CCSc1nc2cc(OCCCCCCCCCCNC(=O)C(C)(C)C)c(Cl)cc2s1
|
0
| 3
|
CCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC
|
0
| 4
|
CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC
|
0
| 5
|
CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC
|
0
| 6
|
CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC
|
0
| 7
|
CCCCCCCCCCCCCCCCCCCC(CNC(=O)c1nc(Cl)c(N)nc1N)CSCC
|
0
| 8
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1ccc(N(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
|
0
| 9
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1ccc(N(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
|
0
| 10
|
CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1
|
0
| 11
|
CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1
|
0
| 12
|
CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1
|
0
| 13
|
CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC(C)(C)C)cc1
|
0
| 14
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC)Cc1cncc(-c2cc(OC)c(OC)c(OC)c2)n1
|
0
| 15
|
CCN(Cc1cncc(-c2cc(OC)c(OC)c(OC)c2)n1)C(=O)CCCCCCCNC(=O)C(N)CCCNC(=N)N
|
0
| 16
|
CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)CC2)Cc1ccccc1OC
|
0
| 17
|
CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)CC2)Cc1ccccc1OC
|
0
| 18
|
CCN(CCCCCCCCCCCC(=O)Oc1ccc2c(c1)CC(N(CC)CCCCNc1c3c(nc4cc(Cl)c(F)cc14)CCCC3)CC2)Cc1ccccc1OC
|
0
| 19
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(CN(CC)CCCCNC(=O)c2cnc3cc(OC)c(OC)cc3c2O)c1
|
0
| 20
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cccc(CN(CC)CCCCNC(=O)c2cnc3cc(OC)c(OC)cc3c2O)c1
|
1
| 0
|
CC(=O)C(c1ccccc1)c1ccccc1
|
1
| 1
|
CC(=O)C(c1ccccc1)c1ccccc1
|
1
| 2
|
CC(=O)C(c1ccccc1)c1ccccc1
|
1
| 3
|
CC(=O)C(Cc1ccccc1)Nc1ccccc1
|
1
| 4
|
CC(=O)C(Cc1ccccc1)Nc1ccccc1
|
1
| 5
|
CC(=O)C(=Cc1ccccc1)c1ccccc1
|
1
| 6
|
CC(C)C(=Cc1ccccc1)c1ccccc1
|
1
| 7
|
CC(C)C(=Cc1ccccc1)C(=O)O
|
1
| 8
|
CC(C)C(=Cc1ccccc1)C(=O)O
|
1
| 9
|
CC(C)C(=Cc1ccccc1)C(=O)O
|
1
| 10
|
CC(C)C(=Cc1ccccc1)C(=O)O
|
1
| 11
|
CC(C)C(=O)C=Cc1ccccc1
|
1
| 12
|
CC(C)C(=O)C=Cc1ccccc1
|
1
| 13
|
CC(C)(C(=O)C=Cc1ccccc1)c1ccccc1
|
1
| 14
|
CC(C)(C(=O)C=Cc1ccccc1)C(O)c1ccccc1
|
1
| 15
|
CC(C)C(=O)C=Cc1ccc(O)cc1
|
1
| 16
|
CC(C)C(=O)C=Cc1ccc(O)cc1
|
1
| 17
|
CC(C)C(=O)C=Cc1ccc(O)cc1
|
1
| 18
|
CC(C)(C(=O)C=Cc1ccc(O)cc1)C(N)C(=O)O
|
1
| 19
|
CC(C)(C(=O)C=Cc1ccc(O)cc1)C(N)C(=O)O
|
1
| 20
|
CC(C)C(=O)C=C(O)c1ccc2ccccc2c1
|
2
| 0
|
c1cncc(Cc2ccccc2-c2nn[nH]n2)c1
|
2
| 1
|
COc1nonc1Cc1cccnc1
|
2
| 2
|
COc1nonc1Cc1cccnc1
|
2
| 3
|
COc1nonc1Cc1cccnc1
|
2
| 4
|
COc1cc(Cc2cccnc2)ncn1
|
2
| 5
|
COc1cc(Cc2cccnc2)ncn1
|
2
| 6
|
COc1cc(Cc2cccnc2)ncn1
|
2
| 7
|
COc1ccccc1-c1nnc(-c2cccnc2)o1
|
2
| 8
|
COc1ccccc1-c1nnc(-c2cccnc2)o1
|
2
| 9
|
COc1ccccc1-c1nnc(-c2cccnc2)o1
|
2
| 10
|
COc1ccccc1C=Cc1nn[nH]n1
|
2
| 11
|
COc1ccccc1C=Cc1nn[nH]n1
|
2
| 12
|
COc1ccccc1C=Cc1nn[nH]n1
|
2
| 13
|
COc1ccccc1Cn1nnc(-c2ccco2)n1
|
2
| 14
|
COc1ccccc1CNCc1ccoc1
|
2
| 15
|
COc1ccccc1CNCc1ccoc1
|
2
| 16
|
COc1ccccc1CNCc1ccoc1
|
2
| 17
|
COc1ccccc1CNCc1ccoc1
|
2
| 18
|
COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12
|
2
| 19
|
COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12
|
2
| 20
|
COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12
|
3
| 0
|
CN=C(S)NCCc1ccccc1
|
3
| 1
|
CN=C(S)NCCc1ccccc1
|
3
| 2
|
CN=C(S)NCCc1ccccc1
|
3
| 3
|
CN=C(S)NCCc1ccccc1
|
3
| 4
|
CN=C(S)NCCCc1ccccc1
|
3
| 5
|
CN=C(S)NCCCc1ccccc1
|
3
| 6
|
CN=C(S)NCCCc1ccccc1
|
3
| 7
|
CN=C(S)NCCCc1ccccc1
|
3
| 8
|
CN=C(S)NCCCc1ccccc1
|
3
| 9
|
CN=C(S)NCCCCO
|
3
| 10
|
CN=C(S)NCCCCO
|
3
| 11
|
CN=C(S)NCCCCOc1ccccc1
|
3
| 12
|
CN=C(S)NCCCOc1ccccc1
|
3
| 13
|
CN=C(S)NCCCOc1ccc(C)cc1
|
3
| 14
|
CN=C(S)NCCCN(C)Cc1ccccc1
|
3
| 15
|
CN=C(S)NCCCN(C)Cc1ccccc1
|
3
| 16
|
CNC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1
|
3
| 17
|
CNC(=O)CSc1nnc(Cc2ccccc2)n1CCOC
|
3
| 18
|
CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1Cc1ccccc1
|
3
| 19
|
CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1Cc1ccccc1
|
3
| 20
|
CNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1CCO
|
4
| 0
|
O=C(c1ccc(Cl)cc1)c1cccnc1
|
4
| 1
|
O=C(c1ccc(Cl)cc1)C(Cl)Cl
|
4
| 2
|
O=C(Cc1ccc(Cl)cc1)N1CCCC1
|
4
| 3
|
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
|
4
| 4
|
O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1
|
4
| 5
|
O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1
|
4
| 6
|
O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1
|
4
| 7
|
O=C(Cc1ccc(Cl)cc1)N(c1ccccc1)c1cccnc1
|
4
| 8
|
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
|
4
| 9
|
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
|
4
| 10
|
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
|
4
| 11
|
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1
|
4
| 12
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
4
| 13
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
4
| 14
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
4
| 15
|
O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCOCC1
|
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